2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid

C21H29FN4O4 — CID 10530357

IUPAC2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(C)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)c(F)c1
InChIInChI=1S/C21H29FN4O4/c1-12(25-19(29)15-5-4-14(18(23)24)11-16(15)22)21(2,3)20(30)26-8-6-13(7-9-26)10-17(27)28/h4-5,11-13H,6-10H2,1-3H3,(H3,23,24)(H,25,29)(H,27,28)
InChIKeyVDCCBVPSQROOHU-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.97
Rot. Bonds7

About 2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid

2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid (PubChem CID 10530357) has the molecular formula C21H29FN4O4 and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid
PubChem CID10530357
Molecular FormulaC21H29FN4O4
Molecular Weight420.49 g/mol
Exact Mass420.22
IUPAC Name2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(C)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)c(F)c1
InChIInChI=1S/C21H29FN4O4/c1-12(25-19(29)15-5-4-14(18(23)24)11-16(15)22)21(2,3)20(30)26-8-6-13(7-9-26)10-17(27)28/h4-5,11-13H,6-10H2,1-3H3,(H3,23,24)(H,25,29)(H,27,28)
InChIKeyVDCCBVPSQROOHU-UHFFFAOYSA-N
XLogP1.97
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

{(S)-4-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-3-carbamoylmethyl-2-oxo-piperazin-1-yl}-acetic acid
CID 10549931
3-{(S)-1-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-4-carboxymethyl-3-oxo-piperazin-2-yl}-propionic acid
CID 10622650
(R)-7-(4-Carbamimidoyl-benzoylamino)-3-(3-methyl-butyrylamino)-heptanoic acid
CID 44376533
3-{(S)-1-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-4-carboxymethyl-3-oxo-piperazin-2-yl}-propionic acid methyl ester
CID 10765828
(1-{3-[2-Fluoro-4-(imino-thiazolidin-3-yl-methyl)-benzoylamino]-2,2-dimethyl-pentanoyl}-piperidin-4-yl)-acetic acid ethyl ester
CID 9807152
N-4-amidinobenzoyl-beta-phenyl-alpha,alpha-dimethyl-beta-alanyl-4-piperidineacetic acid
CID 9825696
Sdz gpi 562
CID 9908440
3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
CID 10357795
N-(N-4-amidinobenzoyl-beta-m-chlorophenyl-alpha,alpha-dimethyl-beta-alanyl)-4-piperidineacetic acid
CID 10555762
(1-{3-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-2,2-dimethyl-3-phenyl-propionyl}-piperidin-4-yl)-acetic acid
CID 10579340
{1-[3-(4-Carbamimidoyl-benzoylamino)-3-(4-chloro-phenyl)-2,2-dimethyl-propionyl]-piperidin-4-yl}-acetic acid
CID 10603811
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2-dimethyl-hexanoyl]-piperidin-4-yl}-acetic acid
CID 10626357

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid (CID 10530357) is 2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NC(C)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)c(F)c1.
What is the InChIKey of 2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid?
The InChIKey is VDCCBVPSQROOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O4/c1-12(25-19(29)15-5-4-14(18(23)24)11-16(15)22)21(2,3)20(30)26-8-6-13(7-9-26)10-17(27)28/h4-5,11-13H,6-10H2,1-3H3,(H3,23,24)(H,25,29)(H,27,28).
What are the key properties of 2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid?
2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid has a molecular weight of 420.49 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 10530357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).